Information card for entry 7055727

Structure parameters

• Formula: C3 H8 Cl4 N2 O2 W
• Calculated formula: C3 H8 Cl4 N2 O2 W
• SMILES: C(NC)(NC)=[O][W](Cl)(Cl)(Cl)(Cl)=O
• Title of publication: The chemistry of high valent tungsten chlorides with N-substituted ureas, including urea self-protonation reactions triggered by WCl6
• Authors of publication: Bortoluzzi, Marco; Marchetti, Fabio; Pampaloni, Guido; Zacchini, Stefano
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 10
• Pages of publication: 8271
• a: 9.483 ± 0.002 Å
• b: 10.127 ± 0.002 Å
• c: 11.202 ± 0.002 Å
• α: 90°
• β: 89.971 ± 0.002°
• γ: 90°
• Cell volume: 1075.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No